Crystallography Open Database

Information card for entry 1572918

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Coordinates	1572918.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ThBz-CPC-Ox
Formula	C38 H21 N2 O P S
Calculated formula	C38 H21 N2 O P S
Title of publication	Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with tunable structures and properties
Authors of publication	Li, Can; Zhou, Wei; Liu, Zhaoxin; Gao, Rong; Mi, Qixi; Ning, Zhijun; Ren, Yi
Journal of publication	Chemical Science
Year of publication	2024
a	8.0774 ± 0.0002 Å
b	18.4805 ± 0.0005 Å
c	17.7635 ± 0.0005 Å
α	90°
β	99.271 ± 0.001°
γ	90°
Cell volume	2617 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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